(3R,5S)-5-(3-fluorophenoxymethyl)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 459599
• 分子式: C18H25FN4O3
• 平均质量: 364.4145032
• 单一同位素质量: 364.1910689
• SMILES: C1(=O)N(CCNC(=O)[C@@H]2C[C@H](COc3cc(F)ccc3)CNC2)CCN1
• Canonical SMILES: O=C([C@H]1CNC[C@H](C1)COc1cccc(c1)F)NCCN1CCNC1=O
• InChI: InChI=1S/C18H25FN4O3/c19-15-2-1-3-16(9-15)26-12-13-8-14(11-20-10-13)17(24)21-4-6-23-7-5-22-18(23)25/h1-3,9,13-14,20H,4-8,10-12H2,(H,21,24)(H,22,25)/t13-,14+/m0/s1
• InChIKey: NOEDJMCBKFTOMC-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-5-(3-fluorophenoxymethyl)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: (3R,5S)-5-(3-fluorophenoxymethyl)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]piperidine-3-carboxamide
• 别名: (3R,5S)-5-[(3-fluorophenoxy)methyl]-N-[2-(2-oxo-1-imidazolidinyl)ethyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.8371525
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.2899284
• LogD (pH = 7.4): -2.1054134
• Log P: -0.13627797
• 摩尔折射率: 94.3127 cm^3
• 极化性: 36.460915 Å^3
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.88
• LOG S: -3.46
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 7